2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile

C25H22N6O — CID 58366797

IUPAC2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
SMILESCc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C25H22N6O/c1-17-7-8-18(10-24(32)19-5-4-6-21(11-19)25(2,3)15-26)9-23(17)31-14-22(29-30-31)20-12-27-16-28-13-20/h4-9,11-14,16H,10H2,1-3H3
InChIKeyLDPYJEKJAOKFGB-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.26
Rot. Bonds6

About 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile

2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile (PubChem CID 58366797) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
PubChem CID58366797
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
SMILESCc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C25H22N6O/c1-17-7-8-18(10-24(32)19-5-4-6-21(11-19)25(2,3)15-26)9-23(17)31-14-22(29-30-31)20-12-27-16-28-13-20/h4-9,11-14,16H,10H2,1-3H3
InChIKeyLDPYJEKJAOKFGB-UHFFFAOYSA-N
XLogP4.26
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58367061
4-bromo-N-[3-(2-cyanopropan-2-yl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 25172460
2-[3-[2-(dimethylamino)ethyl-methylamino]-5-[2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]acetyl]phenyl]-2-methylpropanenitrile
CID 58366353
1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366574
3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
CID 67356341
1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
CID 58367029
2-[3-[2-(3-amino-4-methylphenyl)acetyl]phenyl]-2-methylpropanenitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-2-[3-[2-(4-methyl-3-nitrophenyl)acetyl]phenyl]propanenitrile;4-methyl-3-nitroaniline
CID 159652588
5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid
CID 161090100
3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
CID 21097296
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
2-methyl-2-[3-[2-[4-methyl-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]phenyl]propanenitrile
CID 161140079
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile (CID 58366797) is 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile is Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile?
The InChIKey is LDPYJEKJAOKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-17-7-8-18(10-24(32)19-5-4-6-21(11-19)25(2,3)15-26)9-23(17)31-14-22(29-30-31)20-12-27-16-28-13-20/h4-9,11-14,16H,10H2,1-3H3.
What are the key properties of 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile?
2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile has a molecular weight of 422.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 58366797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).